methyl 2-(4-{[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]amino}phenoxy)acetate

• ChemBase ID: 472260
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1(C(=O)Nc2ccc(OCC(=O)OC)cc2)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C20H26N2O4/c1-25-19(23)12-26-16-8-6-15(7-9-16)21-20(24)22-10-17-13-2-3-14(5-4-13)18(17)11-22/h6-9,13-14,17-18H,2-5,10-12H2,1H3,(H,21,24)/t13-,14+,17-,18+
• InChIKey: ZXJPWWSXSNZMSP-MHGIMSBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]amino}phenoxy)acetate
• IUPAC Traditional name: methyl 2-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonylamino]phenoxy}acetate
• Synonyms: methyl (4-{[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]amino}phenoxy)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4624357
• LogD (pH = 7.4): 2.4624357
• Log P: 2.4624357
• Molar Refractivity: 97.887 cm^3
• Polarizability: 37.718758 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -3.89
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5